(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide

C20H26F4N4O4 — CID 87869022

IUPAC(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(CC(F)F)CC1CC1
InChIInChI=1S/C20H26F4N4O4/c21-17(22)10-27(9-12-1-2-12)15(8-25)19(30)26-13-3-4-14(16(7-13)32-20(23)24)28-5-6-31-11-18(28)29/h3-4,7,12,15,17,20H,1-2,5-6,8-11,25H2,(H,26,30)/t15-/m0/s1
InChIKeyJAJUHTUIQMCACE-HNNXBMFYSA-N
MW462.44 g/mol
LogP1.89
Rot. Bonds11

About (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide

(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 87869022) has the molecular formula C20H26F4N4O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID87869022
Molecular FormulaC20H26F4N4O4
Molecular Weight462.44 g/mol
Exact Mass462.19
IUPAC Name(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESNC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(CC(F)F)CC1CC1
InChIInChI=1S/C20H26F4N4O4/c21-17(22)10-27(9-12-1-2-12)15(8-25)19(30)26-13-3-4-14(16(7-13)32-20(23)24)28-5-6-31-11-18(28)29/h3-4,7,12,15,17,20H,1-2,5-6,8-11,25H2,(H,26,30)/t15-/m0/s1
InChIKeyJAJUHTUIQMCACE-HNNXBMFYSA-N
XLogP1.89
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868404
(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868846
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869104
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868697
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868494
5-chloro-N-[(2S)-2-[cyclopropylmethyl(2,2,2-trifluoroethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91064053
(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869136
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868861
(2S)-3-amino-2-[2,2-difluoroethyl(ethyl)amino]-N-[2-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868544
(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868575
5-chloro-N-[(2S)-2-[2,2-difluoroethyl(ethyl)amino]-3-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91484024

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 87869022) is (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is NC[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(OC(F)F)c1)N(CC(F)F)CC1CC1.
What is the InChIKey of (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is JAJUHTUIQMCACE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26F4N4O4/c21-17(22)10-27(9-12-1-2-12)15(8-25)19(30)26-13-3-4-14(16(7-13)32-20(23)24)28-5-6-31-11-18(28)29/h3-4,7,12,15,17,20H,1-2,5-6,8-11,25H2,(H,26,30)/t15-/m0/s1.
What are the key properties of (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 462.44 g/mol, XLogP of 1.89, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 87869022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).